6SJU

Human kallikrein 7 with aromatic coumarinic ester compound 3 covalently bound to H57

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-03-28
Detector	DECTRIS PILATUS 6M
Wavelength(s)	2.101
Spacegroup name	P 21 21 21
Unit cell lengths	60.650, 116.950, 291.190
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.080 - 1.970
R-factor	0.175
Rwork	0.174
R-free	0.22100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2qxi
RMSD bond length	0.013
RMSD bond angle	1.190
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	BUSTER (2.10.3)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	47.080	2.000
High resolution limit [Å]	1.970	1.970
Rmerge	0.089	1.743
Rmeas	0.097	2.268
Number of reflections	115901	869
<I/σ(I)>	16.2	0.4
Completeness [%]	78.7	12.2
Redundancy	11.9	3
CC(1/2)	0.999	0.042

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	277	2.9 M ammonium sulphate, 0.1 M HEPES, pH 8.5, 0.5- 2 % PEG 3350